USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 102 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 3 CYS SG : rot -59:sc= -0.37 USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 5 ASN :FLIP amide:sc= -0.089 F(o=-1.9!,f=-0.089) USER MOD Single : A 6 HIS :FLIP no HE2:sc= -1.24 F(o=-2.7!,f=-1.2) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 180:sc= -0.156 USER MOD ----------------------------------------------------------------- ATOM 13 N ALA A 2 20.187 2.215 2.172 1.00 0.00 N ATOM 14 CA ALA A 2 18.920 2.901 2.403 1.00 0.00 C ATOM 15 C ALA A 2 18.036 2.089 3.343 1.00 0.00 C ATOM 16 O ALA A 2 18.039 0.859 3.306 1.00 0.00 O ATOM 17 CB ALA A 2 18.192 3.114 1.074 1.00 0.00 C ATOM 0 HA ALA A 2 19.130 3.867 2.862 1.00 0.00 H new ATOM 0 HB1 ALA A 2 17.247 3.627 1.255 1.00 0.00 H new ATOM 0 HB2 ALA A 2 18.812 3.719 0.412 1.00 0.00 H new ATOM 0 HB3 ALA A 2 17.997 2.149 0.607 1.00 0.00 H new ATOM 23 N CYS A 3 17.279 2.786 4.183 1.00 0.00 N ATOM 24 CA CYS A 3 16.392 2.122 5.131 1.00 0.00 C ATOM 25 C CYS A 3 17.189 1.524 6.285 1.00 0.00 C ATOM 26 O CYS A 3 16.776 1.597 7.441 1.00 0.00 O ATOM 27 CB CYS A 3 15.611 1.009 4.427 1.00 0.00 C ATOM 28 SG CYS A 3 15.075 1.586 2.798 1.00 0.00 S ATOM 0 H CYS A 3 17.261 3.805 4.227 1.00 0.00 H new ATOM 0 HA CYS A 3 15.698 2.864 5.526 1.00 0.00 H new ATOM 0 HB2 CYS A 3 16.235 0.122 4.323 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.746 0.722 5.026 1.00 0.00 H new ATOM 0 HG CYS A 3 14.336 2.647 2.935 1.00 0.00 H new ATOM 33 N HIS A 4 18.333 0.932 5.962 1.00 0.00 N ATOM 34 CA HIS A 4 19.181 0.323 6.979 1.00 0.00 C ATOM 35 C HIS A 4 18.465 -0.850 7.647 1.00 0.00 C ATOM 36 O HIS A 4 19.034 -1.530 8.499 1.00 0.00 O ATOM 37 CB HIS A 4 19.548 1.366 8.037 1.00 0.00 C ATOM 38 CG HIS A 4 20.320 2.484 7.394 1.00 0.00 C ATOM 39 ND1 HIS A 4 21.673 2.381 7.108 1.00 0.00 N ATOM 40 CD2 HIS A 4 19.943 3.735 6.973 1.00 0.00 C ATOM 41 CE1 HIS A 4 22.058 3.540 6.543 1.00 0.00 C ATOM 42 NE2 HIS A 4 21.042 4.400 6.437 1.00 0.00 N ATOM 0 H HIS A 4 18.693 0.861 5.010 1.00 0.00 H new ATOM 0 HA HIS A 4 20.086 -0.047 6.498 1.00 0.00 H new ATOM 0 HB2 HIS A 4 18.645 1.757 8.506 1.00 0.00 H new ATOM 0 HB3 HIS A 4 20.143 0.906 8.825 1.00 0.00 H new ATOM 0 HD2 HIS A 4 18.945 4.142 7.047 1.00 0.00 H new ATOM 0 HE1 HIS A 4 23.066 3.749 6.215 1.00 0.00 H new ATOM 0 HE2 HIS A 4 21.066 5.342 6.047 1.00 0.00 H new ATOM 50 N ASN A 5 17.215 -1.082 7.252 1.00 0.00 N ATOM 51 CA ASN A 5 16.438 -2.177 7.820 1.00 0.00 C ATOM 52 C ASN A 5 15.828 -3.037 6.717 1.00 0.00 C ATOM 53 O ASN A 5 16.500 -3.896 6.145 1.00 0.00 O ATOM 54 CB ASN A 5 15.327 -1.619 8.712 1.00 0.00 C ATOM 55 CG ASN A 5 15.919 -1.082 10.012 1.00 0.00 C ATOM 56 OD1 ASN A 5 17.055 -1.554 10.447 1.00 0.00 O flip ATOM 57 ND2 ASN A 5 15.328 -0.208 10.649 1.00 0.00 N flip ATOM 0 H ASN A 5 16.724 -0.531 6.548 1.00 0.00 H new ATOM 0 HA ASN A 5 17.106 -2.799 8.416 1.00 0.00 H new ATOM 0 HB2 ASN A 5 14.795 -0.824 8.190 1.00 0.00 H new ATOM 0 HB3 ASN A 5 14.598 -2.400 8.930 1.00 0.00 H new ATOM 0 HD21 ASN A 5 14.440 0.160 10.307 1.00 0.00 H new ATOM 0 HD22 ASN A 5 15.727 0.148 11.518 1.00 0.00 H new ATOM 64 N HIS A 6 14.553 -2.799 6.425 1.00 0.00 N ATOM 65 CA HIS A 6 13.859 -3.555 5.387 1.00 0.00 C ATOM 66 C HIS A 6 12.700 -2.744 4.818 1.00 0.00 C ATOM 67 O HIS A 6 12.250 -1.774 5.427 1.00 0.00 O ATOM 68 CB HIS A 6 13.333 -4.873 5.959 1.00 0.00 C ATOM 69 CG HIS A 6 12.154 -4.599 6.849 1.00 0.00 C ATOM 70 ND1 HIS A 6 10.801 -4.681 6.632 1.00 0.00 N flip ATOM 71 CD2 HIS A 6 12.303 -4.175 8.160 1.00 0.00 C flip ATOM 72 CE1 HIS A 6 10.119 -4.315 7.790 1.00 0.00 C flip ATOM 73 NE2 HIS A 6 11.071 -4.020 8.679 1.00 0.00 N flip ATOM 0 H HIS A 6 13.982 -2.093 6.889 1.00 0.00 H new ATOM 0 HA HIS A 6 14.567 -3.767 4.586 1.00 0.00 H new ATOM 0 HB2 HIS A 6 13.043 -5.543 5.149 1.00 0.00 H new ATOM 0 HB3 HIS A 6 14.119 -5.376 6.523 1.00 0.00 H new ATOM 0 HD1 HIS A 6 10.362 -4.966 5.757 1.00 0.00 H new ATOM 0 HD2 HIS A 6 13.238 -4.001 8.672 1.00 0.00 H new ATOM 0 HE1 HIS A 6 9.050 -4.278 7.937 1.00 0.00 H new ATOM 81 N ALA A 7 12.223 -3.147 3.645 1.00 0.00 N ATOM 82 CA ALA A 7 11.119 -2.447 3.001 1.00 0.00 C ATOM 83 C ALA A 7 9.959 -2.249 3.976 1.00 0.00 C ATOM 84 O ALA A 7 9.769 -3.045 4.897 1.00 0.00 O ATOM 85 CB ALA A 7 10.637 -3.237 1.784 1.00 0.00 C ATOM 0 H ALA A 7 12.580 -3.948 3.125 1.00 0.00 H new ATOM 0 HA ALA A 7 11.476 -1.468 2.681 1.00 0.00 H new ATOM 0 HB1 ALA A 7 9.812 -2.706 1.309 1.00 0.00 H new ATOM 0 HB2 ALA A 7 11.456 -3.345 1.073 1.00 0.00 H new ATOM 0 HB3 ALA A 7 10.299 -4.224 2.101 1.00 0.00 H new ATOM 91 N PRO A 8 9.184 -1.215 3.782 1.00 0.00 N ATOM 92 CA PRO A 8 9.396 -0.240 2.675 1.00 0.00 C ATOM 93 C PRO A 8 10.674 0.567 2.861 1.00 0.00 C ATOM 94 O PRO A 8 11.067 0.871 3.988 1.00 0.00 O ATOM 95 CB PRO A 8 8.166 0.667 2.727 1.00 0.00 C ATOM 96 CG PRO A 8 7.619 0.527 4.108 1.00 0.00 C ATOM 97 CD PRO A 8 8.018 -0.864 4.602 1.00 0.00 C ATOM 0 HA PRO A 8 9.511 -0.741 1.714 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.434 1.702 2.515 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.428 0.369 1.982 1.00 0.00 H new ATOM 0 HG2 PRO A 8 8.021 1.300 4.763 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.535 0.641 4.108 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.266 -0.854 5.663 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.208 -1.581 4.470 1.00 0.00 H new ATOM 114 N MET A 10 13.312 3.968 1.727 1.00 0.00 N ATOM 115 CA MET A 10 13.177 5.408 1.560 1.00 0.00 C ATOM 116 C MET A 10 12.830 5.749 0.115 1.00 0.00 C ATOM 117 O MET A 10 11.821 6.397 -0.154 1.00 0.00 O ATOM 118 CB MET A 10 14.483 6.102 1.957 1.00 0.00 C ATOM 119 CG MET A 10 14.509 7.516 1.375 1.00 0.00 C ATOM 120 SD MET A 10 15.519 7.534 -0.128 1.00 0.00 S ATOM 121 CE MET A 10 17.091 7.963 0.658 1.00 0.00 C ATOM 0 HA MET A 10 12.371 5.759 2.204 1.00 0.00 H new ATOM 0 HB2 MET A 10 14.570 6.143 3.043 1.00 0.00 H new ATOM 0 HB3 MET A 10 15.336 5.531 1.591 1.00 0.00 H new ATOM 0 HG2 MET A 10 13.495 7.846 1.148 1.00 0.00 H new ATOM 0 HG3 MET A 10 14.915 8.214 2.107 1.00 0.00 H new ATOM 0 HE1 MET A 10 17.871 8.029 -0.100 1.00 0.00 H new ATOM 0 HE2 MET A 10 16.995 8.924 1.164 1.00 0.00 H new ATOM 0 HE3 MET A 10 17.356 7.195 1.385 1.00 0.00 H new ATOM 131 N PRO A 11 13.645 5.319 -0.814 1.00 0.00 N ATOM 132 CA PRO A 11 13.423 5.577 -2.269 1.00 0.00 C ATOM 133 C PRO A 11 12.183 4.856 -2.796 1.00 0.00 C ATOM 134 O PRO A 11 12.183 3.637 -2.976 1.00 0.00 O ATOM 135 CB PRO A 11 14.693 5.046 -2.932 1.00 0.00 C ATOM 136 CG PRO A 11 15.248 4.045 -1.972 1.00 0.00 C ATOM 137 CD PRO A 11 14.869 4.536 -0.581 1.00 0.00 C ATOM 0 HA PRO A 11 13.244 6.632 -2.476 1.00 0.00 H new ATOM 0 HB2 PRO A 11 14.472 4.587 -3.895 1.00 0.00 H new ATOM 0 HB3 PRO A 11 15.405 5.850 -3.118 1.00 0.00 H new ATOM 0 HG2 PRO A 11 14.835 3.054 -2.161 1.00 0.00 H new ATOM 0 HG3 PRO A 11 16.330 3.965 -2.075 1.00 0.00 H new ATOM 0 HD2 PRO A 11 14.690 3.706 0.103 1.00 0.00 H new ATOM 0 HD3 PRO A 11 15.658 5.146 -0.142 1.00 0.00 H new ATOM 145 N PRO A 12 11.133 5.588 -3.032 1.00 0.00 N ATOM 146 CA PRO A 12 9.846 5.024 -3.537 1.00 0.00 C ATOM 147 C PRO A 12 9.970 4.428 -4.938 1.00 0.00 C ATOM 148 O PRO A 12 9.816 5.129 -5.938 1.00 0.00 O ATOM 149 CB PRO A 12 8.891 6.226 -3.540 1.00 0.00 C ATOM 150 CG PRO A 12 9.551 7.270 -2.698 1.00 0.00 C ATOM 151 CD PRO A 12 11.048 7.038 -2.841 1.00 0.00 C ATOM 0 HA PRO A 12 9.502 4.198 -2.914 1.00 0.00 H new ATOM 0 HB2 PRO A 12 8.723 6.590 -4.554 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.917 5.953 -3.133 1.00 0.00 H new ATOM 0 HG2 PRO A 12 9.277 8.271 -3.032 1.00 0.00 H new ATOM 0 HG3 PRO A 12 9.241 7.185 -1.657 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.463 7.583 -3.689 1.00 0.00 H new ATOM 0 HD3 PRO A 12 11.594 7.362 -1.955 1.00 0.00 H new ATOM 168 N TYR A 14 12.625 2.057 -5.515 1.00 0.00 N ATOM 169 CA TYR A 14 14.034 1.722 -5.661 1.00 0.00 C ATOM 170 C TYR A 14 14.189 0.307 -6.202 1.00 0.00 C ATOM 171 O TYR A 14 14.987 0.054 -7.103 1.00 0.00 O ATOM 172 CB TYR A 14 14.726 1.821 -4.306 1.00 0.00 C ATOM 173 CG TYR A 14 16.198 1.540 -4.464 1.00 0.00 C ATOM 174 CD1 TYR A 14 17.067 2.572 -4.830 1.00 0.00 C ATOM 175 CD2 TYR A 14 16.694 0.250 -4.242 1.00 0.00 C ATOM 176 CE1 TYR A 14 18.434 2.317 -4.974 1.00 0.00 C ATOM 177 CE2 TYR A 14 18.062 -0.006 -4.387 1.00 0.00 C ATOM 178 CZ TYR A 14 18.933 1.028 -4.752 1.00 0.00 C ATOM 179 OH TYR A 14 20.282 0.776 -4.894 1.00 0.00 O ATOM 0 HA TYR A 14 14.489 2.422 -6.361 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.579 2.815 -3.884 1.00 0.00 H new ATOM 0 HB3 TYR A 14 14.283 1.110 -3.608 1.00 0.00 H new ATOM 0 HD1 TYR A 14 16.682 3.566 -5.002 1.00 0.00 H new ATOM 0 HD2 TYR A 14 16.022 -0.547 -3.959 1.00 0.00 H new ATOM 0 HE1 TYR A 14 19.105 3.115 -5.257 1.00 0.00 H new ATOM 0 HE2 TYR A 14 18.446 -1.001 -4.217 1.00 0.00 H new ATOM 0 HH TYR A 14 20.460 -0.168 -4.702 1.00 0.00 H new ATOM 189 N TRP A 15 13.418 -0.608 -5.634 1.00 0.00 N ATOM 190 CA TRP A 15 13.462 -2.005 -6.047 1.00 0.00 C ATOM 191 C TRP A 15 12.709 -2.182 -7.359 1.00 0.00 C ATOM 192 O TRP A 15 12.677 -3.272 -7.929 1.00 0.00 O ATOM 193 CB TRP A 15 12.828 -2.894 -4.968 1.00 0.00 C ATOM 194 CG TRP A 15 12.896 -2.201 -3.641 1.00 0.00 C ATOM 195 CD1 TRP A 15 13.821 -2.438 -2.681 1.00 0.00 C ATOM 196 CD2 TRP A 15 12.020 -1.162 -3.118 1.00 0.00 C ATOM 197 NE1 TRP A 15 13.568 -1.605 -1.604 1.00 0.00 N ATOM 198 CE2 TRP A 15 12.467 -0.802 -1.827 1.00 0.00 C ATOM 199 CE3 TRP A 15 10.893 -0.502 -3.639 1.00 0.00 C ATOM 200 CZ2 TRP A 15 11.817 0.179 -1.077 1.00 0.00 C ATOM 201 CZ3 TRP A 15 10.238 0.485 -2.887 1.00 0.00 C ATOM 202 CH2 TRP A 15 10.698 0.825 -1.608 1.00 0.00 C ATOM 0 H TRP A 15 12.754 -0.410 -4.886 1.00 0.00 H new ATOM 0 HA TRP A 15 14.503 -2.297 -6.186 1.00 0.00 H new ATOM 0 HB2 TRP A 15 11.791 -3.110 -5.224 1.00 0.00 H new ATOM 0 HB3 TRP A 15 13.350 -3.850 -4.918 1.00 0.00 H new ATOM 0 HD1 TRP A 15 14.624 -3.158 -2.745 1.00 0.00 H new ATOM 0 HE1 TRP A 15 14.126 -1.587 -0.751 1.00 0.00 H new ATOM 0 HE3 TRP A 15 10.529 -0.756 -4.624 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 12.177 0.437 -0.092 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 9.373 0.986 -3.297 1.00 0.00 H new ATOM 0 HH2 TRP A 15 10.189 1.585 -1.034 1.00 0.00 H new ATOM 213 N GLU A 16 12.095 -1.098 -7.825 1.00 0.00 N ATOM 214 CA GLU A 16 11.334 -1.132 -9.068 1.00 0.00 C ATOM 215 C GLU A 16 10.433 -2.361 -9.105 1.00 0.00 C ATOM 216 O GLU A 16 10.027 -2.814 -10.176 1.00 0.00 O ATOM 217 CB GLU A 16 12.278 -1.145 -10.273 1.00 0.00 C ATOM 218 CG GLU A 16 13.135 -2.412 -10.246 1.00 0.00 C ATOM 219 CD GLU A 16 13.963 -2.505 -11.524 1.00 0.00 C ATOM 220 OE1 GLU A 16 13.736 -1.703 -12.414 1.00 0.00 O ATOM 221 OE2 GLU A 16 14.818 -3.373 -11.590 1.00 0.00 O1- ATOM 0 H GLU A 16 12.110 -0.189 -7.362 1.00 0.00 H new ATOM 0 HA GLU A 16 10.714 -0.236 -9.115 1.00 0.00 H new ATOM 0 HB2 GLU A 16 11.703 -1.104 -11.198 1.00 0.00 H new ATOM 0 HB3 GLU A 16 12.917 -0.262 -10.256 1.00 0.00 H new ATOM 0 HG2 GLU A 16 13.792 -2.399 -9.377 1.00 0.00 H new ATOM 0 HG3 GLU A 16 12.498 -3.291 -10.150 1.00 0.00 H new ATOM 228 N GLY A 17 10.124 -2.895 -7.928 1.00 0.00 N ATOM 229 CA GLY A 17 9.268 -4.071 -7.833 1.00 0.00 C ATOM 230 C GLY A 17 8.011 -3.767 -7.026 1.00 0.00 C ATOM 231 O GLY A 17 6.900 -4.094 -7.441 1.00 0.00 O ATOM 0 H GLY A 17 10.451 -2.534 -7.032 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.991 -4.405 -8.833 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.817 -4.888 -7.364 1.00 0.00 H new ATOM 235 N GLU A 18 8.195 -3.138 -5.871 1.00 0.00 N ATOM 236 CA GLU A 18 7.071 -2.790 -5.010 1.00 0.00 C ATOM 237 C GLU A 18 6.191 -1.736 -5.673 1.00 0.00 C ATOM 238 O GLU A 18 4.969 -1.753 -5.529 1.00 0.00 O ATOM 239 CB GLU A 18 7.583 -2.258 -3.670 1.00 0.00 C ATOM 240 CG GLU A 18 8.261 -3.391 -2.896 1.00 0.00 C ATOM 241 CD GLU A 18 7.240 -4.470 -2.554 1.00 0.00 C ATOM 242 OE1 GLU A 18 7.098 -5.393 -3.338 1.00 0.00 O ATOM 243 OE2 GLU A 18 6.612 -4.356 -1.514 1.00 0.00 O1- ATOM 0 H GLU A 18 9.108 -2.860 -5.510 1.00 0.00 H new ATOM 0 HA GLU A 18 6.478 -3.689 -4.842 1.00 0.00 H new ATOM 0 HB2 GLU A 18 8.288 -1.444 -3.836 1.00 0.00 H new ATOM 0 HB3 GLU A 18 6.756 -1.850 -3.089 1.00 0.00 H new ATOM 0 HG2 GLU A 18 9.068 -3.818 -3.492 1.00 0.00 H new ATOM 0 HG3 GLU A 18 8.710 -3.001 -1.983 1.00 0.00 H new ATOM 250 N CYS A 19 6.823 -0.815 -6.393 1.00 0.00 N ATOM 251 CA CYS A 19 6.091 0.248 -7.070 1.00 0.00 C ATOM 252 C CYS A 19 5.681 -0.191 -8.472 1.00 0.00 C ATOM 253 O CYS A 19 6.013 -1.303 -8.845 1.00 0.00 O ATOM 254 CB CYS A 19 6.961 1.502 -7.160 1.00 0.00 C ATOM 255 SG CYS A 19 8.583 1.064 -7.833 1.00 0.00 S ATOM 256 OXT CYS A 19 5.038 0.592 -9.152 1.00 0.00 O ATOM 0 H CYS A 19 7.834 -0.783 -6.522 1.00 0.00 H new ATOM 0 HA CYS A 19 5.192 0.469 -6.495 1.00 0.00 H new ATOM 0 HB2 CYS A 19 6.481 2.246 -7.795 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.074 1.951 -6.173 1.00 0.00 H new ATOM 0 HG CYS A 19 9.322 2.130 -7.912 1.00 0.00 H new